ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H21ClFN3O5 — CID 56517956

IUPACethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(F)cc3Cl)C2=O)c1C
InChIInChI=1S/C21H21ClFN3O5/c1-5-31-18(28)16-10(2)17(24-11(16)3)15(27)9-26-19(29)21(4,25-20(26)30)13-7-6-12(23)8-14(13)22/h6-8,24H,5,9H2,1-4H3,(H,25,30)
InChIKeyANBJWXUNKBKIBX-UHFFFAOYSA-N
MW449.87 g/mol
LogP3.25
Rot. Bonds6

About ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 56517956) has the molecular formula C21H21ClFN3O5 and a molecular weight of 449.87 g/mol. Its IUPAC name is ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID56517956
Molecular FormulaC21H21ClFN3O5
Molecular Weight449.87 g/mol
Exact Mass449.12
IUPAC Nameethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(F)cc3Cl)C2=O)c1C
InChIInChI=1S/C21H21ClFN3O5/c1-5-31-18(28)16-10(2)17(24-11(16)3)15(27)9-26-19(29)21(4,25-20(26)30)13-7-6-12(23)8-14(13)22/h6-8,24H,5,9H2,1-4H3,(H,25,30)
InChIKeyANBJWXUNKBKIBX-UHFFFAOYSA-N
XLogP3.25
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7916666
ethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55485611
ethyl 5-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2423832
ethyl 1-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-3-carboxylate
CID 56520131
(5S)-5-(2,4-dichlorophenyl)-5-methyl-3-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 2112150
ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 46484691
ethyl 5-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7618445
5-(2-chloro-4-fluorophenyl)-3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 56520377
2-[(4S)-4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropylacetamide
CID 95148221
ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 71685570
2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-ethylphenyl)acetamide
CID 56518341
5-(2,4-dichlorophenyl)-3-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 24621736

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 56517956) is ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(F)cc3Cl)C2=O)c1C.
What is the InChIKey of ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ANBJWXUNKBKIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O5/c1-5-31-18(28)16-10(2)17(24-11(16)3)15(27)9-26-19(29)21(4,25-20(26)30)13-7-6-12(23)8-14(13)22/h6-8,24H,5,9H2,1-4H3,(H,25,30).
What are the key properties of ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 449.87 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 56517956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).